|
III.G.11. |
Comparison of polarizabilities for PBEPBEultrafine/TZVP
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.396 | ||
| NaLi | lithium sodium | 26.590 | 39.999 | -13.410 |
| K | Potassium atom | 38.044 | 43.400 | -5.356 |
| ClF3 | Chlorine trifluoride | 3.601 | 7.483 | -3.882 |
| SiH3Cl | chlorosilane | 5.252 | 9.113 | -3.861 |
| ClF3 | Chlorine trifluoride | 4.096 | 7.483 | -3.388 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.506 | 17.886 | -2.379 |
| AsCl3 | Arsenous trichloride | 9.017 | 11.370 | -2.353 |
| CSe2 | Carbon diselenide | 9.002 | 11.269 | -2.268 |
| CS2 | Carbon disulfide | 6.694 | 8.749 | -2.055 |
| Br2 | Bromine diatomic | 4.448 | 6.431 | -1.983 |
| BCl3 | Borane, trichloro- | 6.720 | 8.700 | -1.980 |
| Cl2 | Chlorine diatomic | 2.711 | 4.610 | -1.899 |
| CH2Br2 | dibromomethane | 6.848 | 8.680 | -1.832 |
| P | Phosphorus atom | 1.835 | 3.630 | -1.795 |
| CH2Cl2 | Methylene chloride | 4.916 | 6.659 | -1.744 |
| HCCCl | Chloroacetylene | 4.397 | 6.070 | -1.672 |
| CCl4 | Carbon tetrachloride | 8.353 | 10.002 | -1.649 |
| As4 | Arsenic tetramer | 15.655 | 17.293 | -1.638 |
| H2Se | Hydrogen selenide | 3.159 | 4.770 | -1.611 |
| HBr | hydrogen bromide | 2.091 | 3.616 | -1.524 |
| CHCl3 | Chloroform | 6.618 | 8.129 | -1.511 |
| CH3Br | methyl bromide | 4.221 | 5.610 | -1.389 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.107 | 8.401 | -1.294 |
| H2S | Hydrogen sulfide | 2.375 | 3.631 | -1.256 |
| H2S | Hydrogen sulfide | 2.375 | 3.631 | -1.256 |
| BrCN | Cyanogen bromide | 4.577 | 5.824 | -1.246 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.822 | 8.000 | -1.178 |
| HCl | Hydrogen chloride | 1.372 | 2.515 | -1.143 |
| HCl | Hydrogen chloride | 1.372 | 2.515 | -1.143 |
| C2H4S | Thiirane | 5.810 | 6.910 | -1.100 |
| CF2Cl2 | difluorodichloromethane | 5.275 | 6.370 | -1.096 |
| CH3SCH3 | Dimethyl sulfide | 6.455 | 7.550 | -1.095 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.422 | 6.499 | -1.078 |
| AsH3 | Arsine | 4.392 | 5.468 | -1.076 |
| CH3Cl | Methyl chloride | 3.368 | 4.416 | -1.048 |
| CH3Cl | Methyl chloride | 3.368 | 4.416 | -1.048 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.463 | 6.499 | -1.037 |
| OCS | Carbonyl sulfide | 4.069 | 5.090 | -1.021 |
| CH3CH2SH | ethanethiol | 6.428 | 7.380 | -0.952 |
| CF3Br | Bromotrifluoromethane | 4.706 | 5.650 | -0.945 |
| C2H5Br | Ethyl bromide | 6.379 | 7.280 | -0.901 |
| CH2ClCH2OH | 2-Chloroethanol | 6.001 | 6.880 | -0.879 |
| CH3CH2SH | ethanethiol | 6.512 | 7.380 | -0.867 |
| CF3Cl | Methane, chlorotrifluoro- | 3.790 | 4.650 | -0.860 |
| O3 | Ozone | 2.223 | 3.079 | -0.857 |
| CH3SH | Methanethiol | 4.407 | 5.186 | -0.779 |
| CH3SH | Methanethiol | 4.407 | 5.186 | -0.779 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.844 | 15.610 | -0.766 |
| C2H2 | Acetylene | 2.728 | 3.487 | -0.759 |
| C2H2 | Acetylene | 2.728 | 3.487 | -0.758 |
| CH3CCH | propyne | 4.822 | 5.550 | -0.728 |
| N2O4 | Dinitrogen tetroxide | 5.779 | 6.495 | -0.716 |
| CH2CO | Ketene | 3.691 | 4.400 | -0.708 |
| N2H4 | Hydrazine | 2.776 | 3.460 | -0.685 |
| SO2 | Sulfur dioxide | 3.222 | 3.882 | -0.661 |
| SO2 | Sulfur dioxide | 3.222 | 3.882 | -0.661 |
| CH3CH2CH2CN | Butanenitrile | 7.758 | 8.400 | -0.642 |
| CHCCH2CH3 | 1-Butyne | 6.780 | 7.410 | -0.630 |
| C2H6O2S | Dimethyl sulfone | 7.772 | 8.401 | -0.628 |
| NO2 | Nitrogen dioxide | 2.297 | 2.910 | -0.613 |
| NO2 | Nitrogen dioxide | 2.297 | 2.910 | -0.613 |
| SiH4 | Silane | 4.168 | 4.777 | -0.609 |
| SiH4 | Silane | 4.168 | 4.777 | -0.609 |
| C2N2 | Cyanogen | 4.418 | 5.015 | -0.597 |
| Si2H6 | disilane | 8.813 | 9.410 | -0.597 |
| PH3 | Phosphine | 3.654 | 4.237 | -0.582 |
| PH3 | Phosphine | 3.655 | 4.237 | -0.582 |
| C4H4O | Furan | 6.665 | 7.230 | -0.565 |
| CH2CHCHO | Acrolein | 5.815 | 6.379 | -0.564 |
| C2H4 | Ethylene | 3.635 | 4.188 | -0.553 |
| C2H4 | Ethylene | 3.635 | 4.188 | -0.553 |
| NH3 | Ammonia | 1.556 | 2.103 | -0.546 |
| N2O | Nitrous oxide | 2.452 | 2.998 | -0.546 |
| N2O | Nitrous oxide | 2.452 | 2.998 | -0.546 |
| NH3 | Ammonia | 1.557 | 2.103 | -0.546 |
| C4H5N | Pyrrole | 7.396 | 7.940 | -0.543 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.447 | 7.969 | -0.523 |
| H2O | Water | 0.992 | 1.501 | -0.509 |
| H2O | Water | 0.992 | 1.501 | -0.509 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.193 | 7.700 | -0.507 |
| HCN | Hydrogen cyanide | 2.098 | 2.593 | -0.495 |
| HCN | Hydrogen cyanide | 2.098 | 2.593 | -0.495 |
| CH2F2 | Methane, difluoro- | 2.283 | 2.761 | -0.477 |
| C6H5CHO | benzaldehyde | 12.340 | 12.800 | -0.460 |
| H2CO | Formaldehyde | 2.320 | 2.770 | -0.450 |
| H2CO | Formaldehyde | 2.320 | 2.770 | -0.450 |
| NF3 | Nitrogen trifluoride | 2.369 | 2.810 | -0.440 |
| C2H4O | Ethylene oxide | 3.993 | 4.431 | -0.437 |
| CH3OCH3 | Dimethyl ether | 4.723 | 5.160 | -0.437 |
| CH3CH2OH | Ethanol | 4.684 | 5.112 | -0.428 |
| CHF3 | Methane, trifluoro- | 2.373 | 2.801 | -0.428 |
| CH3OH | Methyl alcohol | 2.785 | 3.210 | -0.425 |
| CH3OH | Methyl alcohol | 2.785 | 3.210 | -0.425 |
| CH3NO2 | Methane, nitro- | 4.385 | 4.800 | -0.415 |
| SO3 | Sulfur trioxide | 3.886 | 4.297 | -0.412 |
| CF3CHF2 | pentafluoroethane | 4.214 | 4.623 | -0.410 |
| O2 | Oxygen diatomic | 1.153 | 1.562 | -0.409 |
| O2 | Oxygen diatomic | 1.153 | 1.562 | -0.409 |
| SeF6 | Selenium hexafluoride | 4.913 | 5.320 | -0.407 |
| C5H8O | Cyclopentanone | 8.851 | 9.250 | -0.399 |
| CH2CHCHO | Acrolein | 5.982 | 6.379 | -0.397 |
| GeF4 | Germanium tetrafluoride | 3.654 | 4.050 | -0.396 |
| NO | Nitric oxide | 1.313 | 1.698 | -0.385 |
| NO | Nitric oxide | 1.313 | 1.698 | -0.385 |
| C3H4N2 | 1H-Imidazole | 6.709 | 7.090 | -0.381 |
| C2H5CN | ethyl cyanide | 5.860 | 6.240 | -0.380 |
| B2H6 | Diborane | 4.739 | 5.115 | -0.376 |
| B2H6 | Diborane | 4.740 | 5.115 | -0.376 |
| BF3 | Borane, trifluoro- | 2.049 | 2.420 | -0.371 |
| C4H10O | Methyl propyl ether | 8.493 | 8.860 | -0.367 |
| SF6 | Sulfur Hexafluoride | 4.129 | 4.490 | -0.361 |
| CH3NH2 | methyl amine | 3.396 | 3.754 | -0.357 |
| CH3NH2 | methyl amine | 3.396 | 3.754 | -0.357 |
| C3H6 | Cyclopropane | 5.284 | 5.640 | -0.356 |
| C3H6 | Cyclopropane | 5.284 | 5.640 | -0.356 |
| CO2 | Carbon dioxide | 2.156 | 2.507 | -0.351 |
| CO2 | Carbon dioxide | 2.156 | 2.507 | -0.351 |
| F2 | Fluorine diatomic | 0.810 | 1.160 | -0.350 |
| F2 | Fluorine diatomic | 0.810 | 1.160 | -0.350 |
| CH2CHCH3 | Propene | 5.645 | 5.990 | -0.344 |
| CH2CHCH3 | Propene | 5.645 | 5.990 | -0.344 |
| C6H6 | Benzene | 9.616 | 9.959 | -0.344 |
| HCOOH | Formic acid | 2.977 | 3.319 | -0.342 |
| HCOOH | Formic acid | 2.977 | 3.319 | -0.342 |
| C4H2 | Diacetylene | 6.471 | 6.811 | -0.340 |
| H2 | Hydrogen diatomic | 0.449 | 0.787 | -0.339 |
| CH3F | Methyl fluoride | 2.214 | 2.540 | -0.326 |
| CH3F | Methyl fluoride | 2.214 | 2.540 | -0.326 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.723 | 8.049 | -0.326 |
| HF | Hydrogen fluoride | 0.496 | 0.800 | -0.305 |
| CH3CH2CHO | Propanal | 6.048 | 6.350 | -0.302 |
| C5H10O | 3-Pentanone | 9.631 | 9.930 | -0.299 |
| HCOOH | Formic acid | 3.047 | 3.319 | -0.272 |
| C6H12 | hex-1-ene | 11.378 | 11.650 | -0.272 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.462 | 13.729 | -0.267 |
| CH3CN | Acetonitrile | 4.014 | 4.280 | -0.266 |
| CH2CHCH2CH3 | 1-Butene | 7.565 | 7.830 | -0.265 |
| CH4 | Methane | 2.198 | 2.448 | -0.250 |
| CH4 | Methane | 2.198 | 2.448 | -0.250 |
| N2 | Nitrogen diatomic | 1.477 | 1.710 | -0.233 |
| N2 | Nitrogen diatomic | 1.477 | 1.710 | -0.233 |
| N2 | Nitrogen diatomic | 1.477 | 1.710 | -0.233 |
| C10H8 | naphthalene | 17.167 | 17.400 | -0.233 |
| CH2CCH2 | allene | 5.458 | 5.690 | -0.232 |
| CH3CH2CH2CH3 | Butane | 7.789 | 8.020 | -0.230 |
| CO | Carbon monoxide | 1.734 | 1.953 | -0.219 |
| CH3COCH3 | Acetone | 6.054 | 6.270 | -0.216 |
| HCOOC2H5 | Ethyl formate | 6.668 | 6.880 | -0.212 |
| C2H6 | Ethane | 4.046 | 4.226 | -0.180 |
| C2H6 | Ethane | 4.046 | 4.226 | -0.180 |
| C2H6 | Ethane | 4.046 | 4.226 | -0.180 |
| C3H7OH | 1-Propanol | 6.497 | 6.670 | -0.173 |
| PF5 | Phosphorus pentafluoride | 3.490 | 3.650 | -0.160 |
| C9H20 | Nonane | 17.220 | 17.370 | -0.150 |
| H2+ | Hydrogen cation | 0.332 | 0.469 | -0.137 |
| C4H10O | Ethoxy ethane | 8.595 | 8.730 | -0.134 |
| C4H8O2 | Ethyl acetate | 8.508 | 8.620 | -0.112 |
| C3H6O3 | 1,3,5-Trioxane | 6.966 | 7.020 | -0.053 |
| CH3CHO | Acetaldehyde | 4.266 | 4.278 | -0.012 |
| GeH4 | Germane | 4.772 | 4.770 | 0.002 |
| GeH4 | Germane | 4.772 | 4.770 | 0.002 |
| C3H8 | Propane | 5.927 | 5.921 | 0.005 |
| C3H8 | Propane | 5.927 | 5.921 | 0.005 |
| C10H22 | Decane | 19.133 | 19.100 | 0.033 |
| C3F6 | hexafluoropropene | 5.952 | 5.838 | 0.114 |
| N2 | Nitrogen diatomic | 2.086 | 1.710 | 0.376 |
| C60 | Buckminsterfullerene | 80.788 | 79.000 | 1.788 |
| C10H8 | Azulene | 18.660 | 15.520 | 3.140 |